4-methyl-2-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 4-methyl-2-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-4-methyl-phthalazin-1-one CAS Name: 4-methyl-2-[[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-4-methylphthalazin-1-one Traditional Name: 2-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-4-methyl-phthalazin-1-one Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H24N4O3S/c1-17-19-9-5-6-10-20(19)21(26)25(22-17)16-23-11-13-24(14-12-23)29(27,28)15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3/p+1